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Exploration and elaboration of photo-induced proton transfer dynamical mechanism for novel 2-[1,3]dithian-2-yl-6-(7aH-indol-2-yl)-phenol sensor

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Chinese Physics B 2020年第5期29卷 208-213页

作者： Lei Xu Tian-Jie zhang qiao-li zhang Da-Peng Yang School of Physics and Electronics North China University of Water Resources and Electronic PowerZhengzhou 450046China Collaborative Innovation Center of light Manipulations and Applications Shandong Normal UniversityJinan 250358China

In this work, we theoretically probe into the photo-induced hydrogen bonding effects between S0 state and S1 state as well as the excited state intramolecular proton transfer(ESIPT) behavior for a novel 2-[1,3]dithian-2-yl-6-(7aH-indol-2-yl)-phenol(DIP) probe system. We first study the ground-state hydrogen bonding O–H··· N behavior for DIP. Then we analyze the primary geometrical parameters(i.e., bond length, bond angle, and infrared(IR) stretching vibrational mode)involved in hydrogen bond, and confirm that the O–H··· N of DIP should be strengthened in the first excited state. It is the significant prerequisite for ESIPT reaction. Combining the frontier molecular orbitals(MOs) with vertical excitation analyses, the intramolecular charge transfer(ICT) phenomenon can be found for the DIP system, which reveals that the charge redistribution facilitates ESIPT behavior. By constructing potential energy curves for DIP along the ESIPT reactional orientation, we obtain quite a small energy barrier(3.33 kcal/mol) and affirmed that the DIP molecule undergoes ultrafast ESIPT process once it is excited to the S1 state and quickly transfers its proton, forming DIP-keto tautomer. That is why no fluorescence of DIP can be observed in experiment, which further reveals the ultrafast ESIPT mechanism proposed in this work.

关键词： intramolecular charge transfer ESIPT molecular electrostatic potential potential energy curves

The competition between Bidens pilosa and Setaria viridis alters soil microbial composition and soil ecological function

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Journal of Integrative Agriculture 2024年第1期23卷 267-282页

作者： qiao li Jianying Guo Han zhang Mengxin Zhao State Key Laboratory for Biology of Plant Diseases and Insect Pests Institute of Plant ProtectionChinese Academy of Agricultural SciencesBeijing 100193China College of life Science Yangtze UniversityJingzhou 434025China

Bidens pilosa is recognized as one of the major invasive plants in *** invasion has been associated with significant losses in agriculture,forestry,husbandry,and *** ecosystems play an important role in alien plant *** within the soil act as intermediaries between plants and soil ecological functions,playing a role in regulating soil enzyme activities and nutrient *** the interactions between invasive plants,soil microorganisms,and soil ecological processes is vital for managing and mitigating the impacts of invasive species on the *** this study,we conducted a systematic analysis focusing on *** and Setaria viridis,a common native companion plant in the invaded *** simulate the invasion process of ***,we constructed homogeneous plots consisting of *** and *** grown separately as monocultures,as well as in *** rhizosphere and bulk soils were collected from the alien plant *** and the native plant *** order to focus on the soil ecological functional mechanisms that contribute to the successful invasion of ***,we analyzed the effects of *** on the composition of soil microbial communities and soil ecological *** results showed that the biomass of *** increased by 27.51% and that of *** was significantly reduced by 66.56%.The organic matter contents in the bulk and rhizosphere soils of *** were approximately 1.30 times those in the native plant *** TN and NO_(3)^(-)contents in the rhizosphere soil of *** were 1.30 to 2.71 times those in the native plant *** activities of acid phosphatase,alkaline phosphatase,and urease in the rhizosphere soil of *** were 1.98-2.25 times higher than in the native plant *** high-throughput sequencing of the16S rRNA gene,we found that *** altered the composition of the soil microbial ***,many genera in Actinobacteria and Proteobacteri

关键词： plant invasion Bidens pilosa soil microbial composition soil properties soil enzyme activities

Can Industrial Structure Upgrading Restrain Industrial Land Expansion?Evidence from China

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Chinese Geographical Science 2024年第3期34卷 504-518页

作者： CHEN Wei li qiao zhang Sun ZHOU Xue College of Economics and Management Northwest A&F UniversityYangling Shaanxi 712100China Institute of Geographic Sciences&Natural Resources Research Chinese Academy of SciencesBeijing 100101China

China has made great achievements in industrial development and is transforming into a powerful manufacturing ***,the industrial land scale is also ***,whether industrial structure upgrading achieves the purpose of restraining industrial land expansion remains *** calculating the industrial land structure index(ILSI)and industrial land expansion scale(ILES),this study analyzed their temporal and spatial distribution characteristics at both regional and city levels from 2007to 2020 in *** show that industrial land expansion presents a different trend in the four regions,the ILES in the eastern region is the largest,and the speed of industrial land expansion has declined since 2013,but it has gradually increased since *** ILSI of the eastern and central regions is higher than that of the western and northeastern ***,a spatial Durbin model(SDM)has been established to estimate the spatial effect of industrial structure upgrading on industrial land expansion from 2007 ***,industrial structure upgrading has not slowed industrial land *** eastern and western regions require a greater amount of industrial land while upgrading the industrial *** improvement of the infrastructure level and international trade level has promoted industrial land expansion.

关键词： industrial development industrial structure upgrading industrial land expansion regional differences China

MnO_(2)-coated nanodiamond-driven photodynamic therapy for enhanced antitumor effect by addressing hypoxia and glutathione depletion

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Particuology 2024年第9期92卷 305-315页

作者： Jicheng Cui Dongmei zhang Hui qiao Zeyu Yan Wenxia zhang Yingqi li Key Laboratory of Chemical Biology and Molecular Engineering of Ministry of Education Institute of Molecular ScienceShanxi UniversityTaiyuan030006China Taiyuan Central Hospital Taiyuan030009China School of Chemistry and Chemical Engineering Shanxi UniversityTaiyuan030006China

The generation of reactive oxygen species(ROS)at the tumor site to induce destruction is emerging as a novel strategy for cancer treatment,which involves photodynamic therapy(PDT).Nevertheless,tumors typically create a hypoxic environment and are equipped with an endogenous antioxidant defense system that could potentially impede the efficiency of the therapeutic *** overcome these drawbacks,herein,a tumor microenvironment-responsive the ND-PAA-CD-Ce6@MnO_(2)(NPCC@M)delivery system was fabricated by disulfide bond coupling chlorin e6(Ce6)to nanodiamond(ND)and further wrapped by MnO_(2)nanosheets to facilitate *** use of disulfide bond not only stabilizes Ce6 in the blood circulation to prevent premature leakage,but also destroys the antioxidant barrier of overexpressed glutathione(GSH)in tumor ***,the outer MnO_(2)was rapidly degraded by the endogenous hydrogen peroxide(H_(2)O_(2))in the acidic pH and GSH within the tumor cells,which leads to an abundance of O_(2)and while increases the level of 1O_(2)under laser *** results eventually broke the redox homeostasis and attenuate hypoxia,thereby inducing apoptosis and necrosis of tumor *** in vitro and in vivo biological effect has revealed a good biosafety profile and a high tumor suppression *** a novel ND-based system with tumor microenvironment-modulating capability to elevate oxygen content and promote GSH consumption in tumor cells opens new opportunities for enhanced ROS treatment paradigms.

关键词： Nanodiamond Photodynamic Chlorin e6 MnO_(2) Tumor suppression

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

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Chinese Physics B 2019年第10期28卷 309-314页

作者： Yu-Sheng Wang Min Jia qiao-li zhang Xiao-Yan Song Da-Peng Yang College of Physics and Electronics North China University of Water Resources and Electric PowerZhengzhou 450046China State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China

Owing to the importance of excited state dynamical relaxation, the excited state intramolecular proton transfer(ESIPT) mechanism for a novel compound containing dual hydrogen bond(abbreviated as "1-enol") is studied in this *** density functional theory(DFT) and time-dependent density functional theory(TDDFT) method, the experimental electronic spectra can be reproduced for 1-enol compound. We first verify the formation of dual intramolecular hydrogen bonds, and then confirm that the dual hydrogen bond should be strengthened in the first excited state. The photo-excitation process is analyzed by using frontier molecular orbital(HOMO and LUMO) for 1-enol compound. The obvious intramolecular charge transfer(ICT) provides the driving force to effectively facilitate the ESIPT process in the S1 state. Exploration of the constructed S0-state and S1-state potential energy surface(PES) reveals that only the excited state intramolecular single proton transfer occurs for 1-enol system, which makes up for the deficiencies in previous experiment.

关键词： excited state intramolecular proton transfer potential energy surface intramolecular charge transfer infrared vibrational spectra

Effects of Titanium and Silicon on the Swelling Behavior of 15–15Ti Steels by Heavy-Ion Beam Irradiation

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Acta Metallurgica Sinica(English Letters) 2017年第11期30卷 1049-1054页

作者： Ai-Bing Du Wei Feng Hai-liang Ma Tian liang Da-Qing Yuan Ping Fan qiao-li zhang Chen Huang China Institute of Atomic Energy Beijing 102413 China Institute of Metal Research Chinese Academy of SciencesShenyang 110016 China

The swelling behavior of 20% cold-worked 15-15Ti steels with （0.23-0.40） wt% titanium and （0.42-0.81） wt% silicon content after heavy-ion beam irradiation has been investigated by transmission electron microscopy. The results show that 15-15Ti steel with higher titanium content displays lower swelling. As silicon content increases, the cavity size and the swelling of the 15-15Ti steels decrease obviously. Titanium and silicon may play important roles in suppressing the cavity nucleation and growth in 15-15Ti steel.

关键词： 15–15Ti Swelling Heavy-ion beam irradiation

Adaptive battery thermal management systems in unsteady thermal application contexts

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Journal of Energy Chemistry 2024年第10期97卷 650-668,I0014页

作者： Kailong liu qiao Peng Zhuoran liu Wei li Naxin Cui Chenghui zhang School of Control Science and Engineering Shandong UniversityJjinan 250100ShandongChina Information Technology Analytics&Operations GroupQueen's University BelfastBelfast BT95EEUK College of Design and Engineering National University of SingaporeSingapore 117575Singapore

With the increasing attention paid to battery technology,the microscopic reaction mechanism and macroscopic heat transfer process of lithium-ion batteries have been further studied and understood from both academic and industrial ***,as one of the key parameters in the physical fra mework of batteries,affects the performa nce of the multi-physical fields within the battery,a nd its effective control is *** the heat generation in the battery is determined by the real-time operating conditions,the battery temperature is essentially controlled by the real-time heat dissipation conditions provided by the battery thermal management *** battery thermal management systems have basic temperature control capabilities for most conventional application ***,with the current development of la rge-scale,integrated,and intelligent battery technology,the adva ncement of battery thermal management technology will pay more attention to the effective control of battery temperature under sophisticated situations,such as high power and widely varied operating *** this context,this paper presents the latest advances and representative research related to battery thermal management ***,starting from battery thermal profile,the mechanism of battery heat generation is discussed in ***,the static characteristics of the traditional battery thermal management system are ***,considering the dynamic requirements of battery heat dissipation under complex operating conditions,the concept of adaptive battery thermal management system is proposed based on specific research ***,the main challenges for battery thermal management system in practice are identified,and potential future developments to overcome these challenges are presented and discussed.

关键词： lithium-ion batteries Heat generation mechanism Battery thermal management system Cooling methods Battery safety

A visible-light-assisted Pd/TiO_(2)gas sensor with carbon nanotubes electrodes for trace formaldehyde detection

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Rare Metals 2024年第1期43卷 257-266页

作者： Can liu qiao-qiao Zou Bin liu Yong zhang School of Physics and Optoelectronics Xiangtan UniversityXiangtan 411105China Hunan Institute of Advanced Sensing and Information Technology Xiangtan UniversityXiangtan 411105China School of Materials Science and Engineering Xiangtan UniversityXiangtan 411105China

Owing to the ppb-level detection standard toward the toxic and harmful gas,the detection of trace gases has become an important subject in the field of indoor environment ***,the traditional resistive gas sensors hardly meet the requirement due to the weak signal generated by trace gas molecules that are difficult to ***,a visible-light-assisted Pd/TiO_(2)gas sensor is proposed to endow the effective detection of trace formaldehyde(HCHO)gas without heating *** from the enhanced photocatalytic properties of TiO_(2)by Pd decoration,the visible-light-assisted Pd/TiO_(2)gas sensor can detect the HCHO gas as low as80×10^(–9)at room *** successful preparation of nanoscale TiO_(2)sensing layer is facilitated by the ultrathin carbon nanotube interdigital electrode in the gas sensor,which avoids the discontinuity of the sensing layer caused by the excessive thickness of the traditional metal *** addition,the whole preparation process of the Pd/TiO_(2)gas sensor with carbon nanotube electrodes is compatible with mainstream CMOS fabrication technology,which is expected to realize the batch fabrication and micro-integrated application of gas *** is expected that our work can provide a new strategy for the batch preparation of high-performance trace HCHO gas sensors and their future applications in portable electronic devices such as smartphones.

关键词： Visible-light-assisted gas sensor Pd/TiO_(2) Trace HCHO detection Carbon nanotubes electrodes

Supertetragonal BaZrS_(3):A promising perovskite sulphide with giant ferroelectricity and low band gap

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Science China(Physics,Mechanics & Astronomy) 2024年第8期67卷 126-133页

作者： Menglu li Sa zhang Chenhan liu Xiaotao Zu liang qiao Haiyan Xiao School of Physics University of Electronic Science and Technology of ChinaChengdu 611731China College of Mathematics and Physics Chengdu University of TechnologyChengdu 610059China Micro-and Nano-scale Thermal Measurement and Thermal Management Laboratory Ministry of Education Key Laboratory of Numerical Simulation of Large-Scale Complex SystemsSchool of Energy and Mechanical EngineeringNanjing Normal UniversityNanjing 210023China

Over the past century,ferroelectricity has offered exciting opportunities for fundamental research and device ***,most of the discovered excellent ferroelectrics are oxide materials with large band gaps,limiting their potential for optoelectronics *** using first-principles calculations we identify a new narrow-gap ferroelectric beyond oxides,i.e.,ferroelectric perovskite sulphide BaZrS_(3).Under large compressive strains,BaZrS_(3)can be stabilized into a unique supertetragonal phase with an extraordinary polarization of 67.16μC/cm^(2),which is even stronger than that of conventional oxide ***,the supertetragonal BaZrS_(3)exhibits a direct narrow band gap of 1.2 eV and excellent electronic *** on the chemical bonding analysis,we attribute the formation of supertetragonal phase to charge re-ordering in which theπbond overlap along the long〈Zr-S〉bond completely vanishes and the antibonding states of theσbond appear below the Fermi *** work provides a conceptual strategy for designing new ferroelectrics for electronic and photovoltaic applications.

关键词： supertetragonal phase perovskite sulphide ferroelectricity